2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide

C22H12Cl3N5O2 — CID 1265011

IUPAC2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cc(-n2cnnc2)ccc1Cl
InChIInChI=1S/C22H12Cl3N5O2/c23-12-1-4-15(18(25)7-12)22-29-19-8-13(2-6-20(19)32-22)28-21(31)16-9-14(3-5-17(16)24)30-10-26-27-11-30/h1-11H,(H,28,31)
InChIKeyDGTPISGKKXLKSF-UHFFFAOYSA-N
MW484.73 g/mol
LogP6.29
Rot. Bonds4

About 2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide (PubChem CID 1265011) has the molecular formula C22H12Cl3N5O2 and a molecular weight of 484.73 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide
PubChem CID1265011
Molecular FormulaC22H12Cl3N5O2
Molecular Weight484.73 g/mol
Exact Mass483.01
IUPAC Name2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cc(-n2cnnc2)ccc1Cl
InChIInChI=1S/C22H12Cl3N5O2/c23-12-1-4-15(18(25)7-12)22-29-19-8-13(2-6-20(19)32-22)28-21(31)16-9-14(3-5-17(16)24)30-10-26-27-11-30/h1-11H,(H,28,31)
InChIKeyDGTPISGKKXLKSF-UHFFFAOYSA-N
XLogP6.29
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide (CID 1265011) is 2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide is O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cc(-n2cnnc2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is DGTPISGKKXLKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3N5O2/c23-12-1-4-15(18(25)7-12)22-29-19-8-13(2-6-20(19)32-22)28-21(31)16-9-14(3-5-17(16)24)30-10-26-27-11-30/h1-11H,(H,28,31).
What are the key properties of 2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 484.73 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-5-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 1265011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).